EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	2HLR5DQG0J
EPA CompTox	DTXSID80173842

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

2HLR5DQG0J

EPA CompTox

DTXSID80173842


InChI Key	RJOXFJDOUQJOMQ-UHFFFAOYSA-N
Smiles	O=c1[nH]c2nc[nH]c2c(=S)[nH]1
InChI	InChI=1S/C5H4N4OS/c10-5-8-3-2(4(11)9-5)6-1-7-3/h1H,(H3,6,7,8,9,10,11)

InChI Key

RJOXFJDOUQJOMQ-UHFFFAOYSA-N

Smiles

O=c1[nH]c2nc[nH]c2c(=S)[nH]1

InChI

InChI=1S/C5H4N4OS/c10-5-8-3-2(4(11)9-5)6-1-7-3/h1H,(H3,6,7,8,9,10,11)

Property Name	Value
Molecular Formula	C5H4N4O1S1
Molecular Weight	168.01
AlogP	0.35
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	3.0
Polar Surface Area	74.69
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C5H4N4O1S1

Molecular Weight

168.01

AlogP

0.35

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

3.0

Polar Surface Area

74.69

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	2002-59-7
NORMAN SUSDAT
FDA SRS	2HLR5DQG0J
PubChem	1268107
ChemSpider	1064787.0

Resources

Reference

CAS NUMBER

2002-59-7

NORMAN SUSDAT

FDA SRS

2HLR5DQG0J

PubChem

1268107

ChemSpider

1064787.0

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

6-THIOXANTHINE

Structure

Physicochemical Descriptors

Cross References